Noisy Hamiltonian Monte Carlo for doubly-intractable distributions

Hamiltonian Monte Carlo (HMC) has been progressively incorporated within the statistician's toolbox as an alternative sampling method in settings when standard Metropolis-Hastings is inefficient. HMC generates a Markov chain on an augmented state space with transitions based on a deterministic differential flow derived from Hamiltonian mechanics. In practice, the evolution of Hamiltonian systems cannot be solved analytically, requiring numerical integration schemes. Under numerical integration, the resulting approximate solution no longer preserves the measure of the target distribution, therefore an accept-reject step is used to correct the bias. For doubly-intractable distributions -- such as posterior distributions based on Gibbs random fields -- HMC suffers from some computational difficulties: computation of gradients in the differential flow and computation of the accept-reject proposals poses difficulty. In this paper, we study the behaviour of HMC when these quantities are replaced by Monte Carlo estimates

Gradient-free Hamiltonian Monte Carlo with Efficient Kernel Exponential Families

We propose Kernel Hamiltonian Monte Carlo (KMC), a gradient-free adaptive MCMC algorithm based on Hamiltonian Monte Carlo (HMC). On target densities where classical HMC is not an option due to intractable gradients, KMC adaptively learns the target's gradient structure by fitting an exponential family model in a Reproducing Kernel Hilbert Space. Computational costs are reduced by two novel efficient approximations to this gradient. While being asymptotically exact, KMC mimics HMC in terms of sampling efficiency, and offers substantial mixing improvements over state-of-the-art gradient free samplers. We support our claims with experimental studies on both toy and real-world applications, including Approximate Bayesian Computation and exact-approximate MCMC.Comment: 20 pages, 7 figure

Status and challenges of simulations with dynamical fermions

An overview over the current state of algorithms for dynamical fermion simulations is given. In particular some insight into the functioning of the determinant spitting techniques is discussed. The critical slowing down of the simulations towards the continuum limit and the role of the boundary conditions is also reviewed.Comment: 20 pages, 9 figures, plenary talk presented at the 30th International Symposium on Lattice Field Theory - Lattice 2012, June 24-29, 2012 Cairns, Australi

Kinetic energy choice in Hamiltonian/hybrid Monte Carlo

We consider how different choices of kinetic energy in Hamiltonian Monte Carlo affect algorithm performance. To this end, we introduce two quantities which can be easily evaluated, the composite gradient and the implicit noise. Results are established on integrator stability and geometric convergence, and we show that choices of kinetic energy that result in heavy-tailed momentum distributions can exhibit an undesirable negligible moves property, which we define. A general efficiency-robustness trade off is outlined, and implementations which rely on approximate gradients are also discussed. Two numerical studies illustrate our theoretical findings, showing that the standard choice which results in a Gaussian momentum distribution is not always optimal in terms of either robustness or efficiency.Comment: 15 pages (+7 page supplement, included here as an appendix), 2 figures (+1 in supplement

Equilibrium Sampling From Nonequilibrium Dynamics

We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths